(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one

C25H18F3NO3S — CID 162655854

IUPAC(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
SMILESO=C1/C(=C/c2cccc(F)c2)CN(S(=O)(=O)c2ccc(F)cc2)C/C1=C\c1cccc(F)c1
InChIInChI=1S/C25H18F3NO3S/c26-21-7-9-24(10-8-21)33(31,32)29-15-19(11-17-3-1-5-22(27)13-17)25(30)20(16-29)12-18-4-2-6-23(28)14-18/h1-14H,15-16H2/b19-11+,20-12+
InChIKeyZABFYWRPFPWNDZ-AYKLPDECSA-N
MW469.48 g/mol
LogP4.84
Rot. Bonds4

About (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one

(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one (PubChem CID 162655854) has the molecular formula C25H18F3NO3S and a molecular weight of 469.48 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
PubChem CID162655854
Molecular FormulaC25H18F3NO3S
Molecular Weight469.48 g/mol
Exact Mass469.10
IUPAC Name(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
SMILESO=C1/C(=C/c2cccc(F)c2)CN(S(=O)(=O)c2ccc(F)cc2)C/C1=C\c1cccc(F)c1
InChIInChI=1S/C25H18F3NO3S/c26-21-7-9-24(10-8-21)33(31,32)29-15-19(11-17-3-1-5-22(27)13-17)25(30)20(16-29)12-18-4-2-6-23(28)14-18/h1-14H,15-16H2/b19-11+,20-12+
InChIKeyZABFYWRPFPWNDZ-AYKLPDECSA-N
XLogP4.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one (CID 162655854) is (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one is O=C1/C(=C/c2cccc(F)c2)CN(S(=O)(=O)c2ccc(F)cc2)C/C1=C\c1cccc(F)c1.
What is the InChIKey of (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one?
The InChIKey is ZABFYWRPFPWNDZ-AYKLPDECSA-N. The full InChI is InChI=1S/C25H18F3NO3S/c26-21-7-9-24(10-8-21)33(31,32)29-15-19(11-17-3-1-5-22(27)13-17)25(30)20(16-29)12-18-4-2-6-23(28)14-18/h1-14H,15-16H2/b19-11+,20-12+.
What are the key properties of (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one?
(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one has a molecular weight of 469.48 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 162655854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).